N-(1,3-dimethyl-1H-pyrazol-4-yl)-4-(3-methoxyphenyl)-2-methyl-3-oxopiperazine-1-carboxamide

• ChemBase编号: 664742
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: N1(C(=O)Nc2c(nn(c2)C)C)C(C(=O)N(c2cc(OC)ccc2)CC1)C
• Canonical SMILES: COc1cccc(c1)N1CCN(C(C1=O)C)C(=O)Nc1cn(nc1C)C
• InChI: InChI=1S/C18H23N5O3/c1-12-16(11-21(3)20-12)19-18(25)22-8-9-23(17(24)13(22)2)14-6-5-7-15(10-14)26-4/h5-7,10-11,13H,8-9H2,1-4H3,(H,19,25)
• InChIKey: ZBUICXIBZUBVOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-dimethyl-1H-pyrazol-4-yl)-4-(3-methoxyphenyl)-2-methyl-3-oxopiperazine-1-carboxamide
• IUPAC传统名: N-(1,3-dimethylpyrazol-4-yl)-4-(3-methoxyphenyl)-2-methyl-3-oxopiperazine-1-carboxamide
• 别名: N-(1,3-dimethyl-1H-pyrazol-4-yl)-4-(3-methoxyphenyl)-2-methyl-3-oxopiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.162155
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8996725
• LogD (pH = 7.4): 0.899838
• Log P: 0.8999123
• 摩尔折射率: 109.3519 cm^3
• 极化性: 36.664265 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.04
• LOG S: -2.69
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 3